tert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane

C30H43FN4O3 — CID 177335121

IUPACtert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)N1Cc2cc(CO)ccc2C(N2CCN(c3ccc(C#N)cc3F)CC2)C1
InChIInChI=1S/C26H31FN4O3.2C2H6/c1-26(2,3)34-25(33)31-15-20-12-19(17-32)4-6-21(20)24(16-31)30-10-8-29(9-11-30)23-7-5-18(14-28)13-22(23)27;2*1-2/h4-7,12-13,24,32H,8-11,15-17H2,1-3H3;2*1-2H3
InChIKeyIYMHKODTERUWMX-UHFFFAOYSA-N
MW526.70 g/mol
LogP5.86
Rot. Bonds3

About tert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane

tert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane (PubChem CID 177335121) has the molecular formula C30H43FN4O3 and a molecular weight of 526.70 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane
PubChem CID177335121
Molecular FormulaC30H43FN4O3
Molecular Weight526.70 g/mol
Exact Mass526.33
IUPAC Nametert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)N1Cc2cc(CO)ccc2C(N2CCN(c3ccc(C#N)cc3F)CC2)C1
InChIInChI=1S/C26H31FN4O3.2C2H6/c1-26(2,3)34-25(33)31-15-20-12-19(17-32)4-6-21(20)24(16-31)30-10-8-29(9-11-30)23-7-5-18(14-28)13-22(23)27;2*1-2/h4-7,12-13,24,32H,8-11,15-17H2,1-3H3;2*1-2H3
InChIKeyIYMHKODTERUWMX-UHFFFAOYSA-N
XLogP5.86
TPSA80.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.70
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-fluoro-4-[4-[5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]benzonitrile
CID 172796021
ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 6486814
tert-butyl N-[[1-(4-cyano-2-fluorophenyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 133300912
4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile
CID 6486813
tert-butyl 8-cyano-5-(hydroxymethyl)-5-(methylcarbamoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-3-carboxylate
CID 142880053
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
3-fluoro-4-[4-(2-oxooxolan-3-yl)piperazin-1-yl]benzonitrile
CID 56800741
tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 171598712
tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate
CID 155565475
tert-butyl 3,4-bis[4-(cyanomethyl)-2-phenylphenyl]piperazine-1-carboxylate
CID 175196255
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
4-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 133282766

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane (CID 177335121) is tert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane is CC.CC.CC(C)(C)OC(=O)N1Cc2cc(CO)ccc2C(N2CCN(c3ccc(C#N)cc3F)CC2)C1.
What is the InChIKey of tert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane?
The InChIKey is IYMHKODTERUWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O3.2C2H6/c1-26(2,3)34-25(33)31-15-20-12-19(17-32)4-6-21(20)24(16-31)30-10-8-29(9-11-30)23-7-5-18(14-28)13-22(23)27;2*1-2/h4-7,12-13,24,32H,8-11,15-17H2,1-3H3;2*1-2H3.
What are the key properties of tert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane?
tert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane has a molecular weight of 526.70 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane is sourced from PubChem (CID 177335121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).